5268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 12 16 20 17 23 7 13 15 10 11 14 12 13 41 8 9 12 10 29 30 11 31 32 33 34 35 36 37 38 16 39 40 18 19 17 42 43 44 21 45 22 46 23 25 24 47 24 48 26 49 27 50 28 51 28 52 53 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 16 2 14 17 42 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8.848 4.0693 5.0693 9.157 6.5693 10.1081 8.5693 8.0693 8.0693 7.0693 7.0693 9.157 10.1081 5.5693 8.848 5.0693 5.5693 7.8699 9.5172 3.5693 7.5609 9.2081 4.0693 8.23 2.5278 3.5624 2 2.5208 8.6519 7.9616 7.9616 8.6519 7.1769 6.4866 6.4866 7.1769 10.7247 10.237 5.6769 4.9866 10.6097 4.7593 6.0442 6.0442 7.455 10.1236 6.9544 9.623 8.0384 2.224 3.8786 1.38 2.2129 -1.8331 -0.9391 -2.6711 0.736 -0.073 -0.573 -0.073 0.793 -0.9391 0.793 -0.9391 -0.8821 0.427 -0.073 1.687 -0.9391 -1.8051 1.895 2.4302 -1.8051 2.846 3.3812 -2.6711 3.5892 -1.789 -3.5811 -2.6871 -3.5892 1.005 1.4036 -1.5496 -1.1511 1.4036 1.005 -1.1511 -1.5496 0.3622 1.0334 0.5375 0.139 -0.9375 -0.4021 -2.2036 -1.4066 1.4342 2.3013 2.9749 3.842 4.1788 -1.2486 -4.1144 -2.6847 -4.1273 8 8 3 8 8 8 8 8 8 8 8 8 8 15 15 16 18 19 20 20 21 22 23 25 26 27 18 19 14 21 22 23 25 24 24 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 557 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003C6881000000000000914000001E00100000000C9CE1900631C683C004008800255250008208002122000888818EEC888F6632C4F1BB97382AEEC313DAE8279440000A00000000000040000000000000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JVGBTTIJPBFLTE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.18959167 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H25N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CC4COC5=CC=CC=C5O4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CC4COC5=CC=CC=C5O4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.18959167 28 1 0 1 0 0 0 0 1 -1